<div dir="ltr"><div>I see. One of these days I'll remove redundant stuff in average.x. The code does something really simple and there is no need to have it as complex as it is now.</div><div><br></div><div>Paolo<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Mar 24, 2019 at 10:21 AM Kaňka Jiří <<a href="mailto:kanka@ufe.cz">kanka@ufe.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Dear Paolo,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">After removing “mpirun -n 32“ average.x >some-file works nicely (pw.x and pp.x run parallely with mpirun on my computer with one 32-core
processor despite some warning).<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Thank you very much.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Jiri<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
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<p class="MsoNormal"><b><span style="font-size:11pt;font-family:"Calibri",sans-serif" lang="EN-US">From:</span></b><span style="font-size:11pt;font-family:"Calibri",sans-serif" lang="EN-US"> users [mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>]
<b>On Behalf Of </b>Kaňka Jiří<br>
<b>Sent:</b> Saturday, March 23, 2019 8:41 PM<br>
<b>To:</b> Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] Error in routine average (1): nfile is wrong<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Dear Paolo,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">I have read all answers with the exception of the last week’s one which was not shown in my search. Thank you for your summary of
the requirements for running average.x.<u></u><u></u></span></p>
<pre><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></pre>
<pre><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">The average program stopped with the “nfile error message“ for </span>$ average.x -i some-file, but it is running for ever (such case was also reported by someone on this forum) for $ average.x < some-file. I use QE 6.3 on the Czech academic METACENTRUM grid (paralelly on a single processor).<u></u><u></u></pre>
<pre><u></u> <u></u></pre>
<pre>I also use QE 6.3 within Quantum Mobile virtual maschine (with OMP) on my computer. Here average.x runs for ever for both cases (-i and <).<u></u><u></u></pre>
<pre> <u></u><u></u></pre>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Likely I will have to work interactively on my computer with a direct input from a terminal for the average‘s input varaiables . I
have not tried it yet.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Thank you.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Best regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Jiri<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><b><span style="font-size:11pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11pt;font-family:"Calibri",sans-serif"> users [<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">mailto:users-bounces@lists.quantum-espresso.org</a>]
<b>On Behalf Of </b>Paolo Giannozzi<br>
<b>Sent:</b> Saturday, March 23, 2019 9:13 AM<br>
<b>To:</b> Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] Error in routine average (1): nfile is wrong<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">On Sat, Mar 23, 2019 at 12:27 AM Kaňka Jiří <<a href="mailto:kanka@ufe.cz" target="_blank">kanka@ufe.cz</a>> wrote:<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><span lang="EN-US">I am facing an old (reported here already in 2017) problem: “Error in routine average (1): nfile is wrong”</span><u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">reported much earlier and many times, answered as many times:<u></u><u></u></p>
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<p class="MsoNormal">- average.x reads from standard input<u></u><u></u></p>
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<p class="MsoNormal">- it works in parallel only on a single processor<u></u><u></u></p>
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<p class="MsoNormal">This is last week's answer:<u></u><u></u></p>
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<p class="MsoNormal"><a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg35542.html" target="_blank">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg35542.html</a><u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Paolo<u></u><u></u></p>
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<p class="MsoNormal"><span lang="EN-US">with a value of 1 at the 1<sup>st</sup> line of the input file for the nfile variable of average.x.</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">It seems to me that in the run-examples, which work well, the input variables for average.x are read in a somewhat different way (actually from a terminal, not
from the file) .</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">Does anybody know how to resolve the problem (besides extracting the 3D data grid from the file generated by pp.x and putting them into Matlab) ?</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">Thank you.</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">Jiri Kanka</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">Optical Biosensors dpt.</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">Institute of Photonics and Electronics</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">Czech Academy of Sciences</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-US">Prague</span><u></u><u></u></p>
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-- <u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<u></u><u></u></p>
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_______________________________________________<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>